2-(piperidin-3-yl)-1,3-benzothiazole hydrochloride

• ChemBase ID: 24611
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: c1(nc2c(s1)cccc2)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2;1H
• InChIKey: MUTMKQFNAWJANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1,3-benzothiazole hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)-1,3-benzothiazole hydrochloride
• Synonyms: 2-Piperidin-3-yl-1,3-benzothiazole hydrochloride; 2-(piperidin-3-yl)benzo[d]thiazole hydrochloride

Database IDs

• CAS Number: 750640-97-2
• MDL Number: MFCD08447141
• PubChem SID: 160987918
• PubChem CID: 20847980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6653184
• LogD (pH = 7.4): 0.48684126
• Log P: 2.4960217
• Molar Refractivity: 61.847 cm^3
• Polarizability: 25.566235 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl